Experimental and theoretical study on IR and NMR spectra of several tetrachlorinated diphenyl sulfides

Tetrachlorinated diphenyl sulfides (TCDPSs) are environmentally interesting compounds. In this paper, both experimental and theoretical studies on IR and 1H NMR as well as 13C NMR chemical shifts of 4 synthesized TCDPSs have been carried out. The optimized geometries were obtained at the B3LYP/6-311G** level by using the Gaussian 03 program. Meanwhile, related spectral parameters were calculated. In addition, the experimental values were compared with the calculated ones. The results show that the scaled theoretical vibration frequencies are in good accordance with the observations, and computed chemical shifts are consistent with the experimental values.

Tetrachlorinated diphenyl sulfides (TCDPSs) are dioxin-like compounds and they have captured interests of environmentalists. In this paper, both experimental and theoretical studies on IR spectra and 1H NMR as well as 13C NMR chemical shifts of 4 synthesized TCDPSs have been carried out.Figure optionsDownload as PowerPoint slideHighlights
• The theoretical geometrical parameters match well with the experimental data.
• The calculated IR spectra basically coincides with the experimental spectra.
• The calculated NMR chemical shifts may reproduce the experimental values.
• The electronic effect of substituted Cl atoms on IR and NMR spectra is discussed.